GENERAL INFO

Title: 000272376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10BrNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -795.196987137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4282 6.2980 -0.0073 6.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7796 -119.3858 -122.1862 24.1982 -0.0254 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -795.197046208 Eh
Zero-point correction 0.209411 Eh
Thermal correction to Energy 0.224872 Eh
Thermal correction to Enthalpy 0.225816 Eh
Thermal correction to Gibbs Free Energy 0.164830 Eh
Sum of electronic and zero-point Energies -794.987635 Eh
Sum of electronic and thermal Energies -794.972174 Eh
Sum of electronic and thermal Enthalpies -794.971230 Eh
Sum of electronic and thermal Free Energies -795.032216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7734 -6.5130 0.0004 6.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5909 -116.6974 -122.1869 31.4410 -0.0030 -0.0003

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